PubChemLite - Sb-1578 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCOC2=C3COC/C=C/COCC4=CC=C(O4)C5=NC(=NC=C5)NC(=C3)C=C2

InChI

InChI=1S/C26H30N4O4/c1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23/h3-10,17H,1-2,11-16,18-19H2,(H,27,28,29)/b4-3+

InChIKey

NNXDIGHYPZHXTR-ONEGZZNKSA-N

Compound name

(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.23398	193.1
[M+Na]+	485.21592	196.7
[M-H]-	461.21942	193.1
[M+NH4]+	480.26052	195.5
[M+K]+	501.18986	196.1
[M+H-H2O]+	445.22396	187.5
[M+HCOO]-	507.22490	197.6
[M+CH3COO]-	521.24055	198.1
[M+Na-2H]-	483.20137	193.7
[M]+	462.22615	191.0
[M]-	462.22725	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23398

193.1

[M+Na]+

485.21592

196.7

[M-H]-

461.21942

193.1

[M+NH4]+

480.26052

195.5

[M+K]+

501.18986

196.1

[M+H-H2O]+

445.22396

187.5

[M+HCOO]-

507.22490

197.6

[M+CH3COO]-

521.24055

198.1

[M+Na-2H]-

483.20137

193.7

[M]+

462.22615

191.0

[M]-

462.22725

191.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sb-1578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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